In the command
gmx solvate -cp 128_minimized.gro -cs water.gro -o waterbox.gro -maxsol 768
-radius 0.21 -p dppc.top
768 waters are added, resulting in the "waterbox.gro".
However, the "dppc.top" is not updated for its "[ molecules ]" section. I can
of course manually add that. But why it is not automatically done?
The prompt also shows "0" for "Number of SOL molecules":
Generating solvent configuration
Will generate new solvent configuration of 3x3x3 boxes
Solvent box contains 4435 atoms in 4435 residues
Removed 1235 solvent atoms due to solvent-solvent overlap
Removed 1286 solvent atoms due to solute-solvent overlap
Sorting configuration
Found 1 molecule type:
W ( 1 atoms): 768 residues
Generated solvent containing 768 atoms in 768 residues
Writing generated configuration to waterbox.gro
Output configuration contains 2304 atoms in 896 residues
Volume : 421.875 (nm^3)
Density : 639.416 (g/l)
Number of SOL molecules: 0
Processing topology
Back Off! I just backed up dppc.top to ./#dppc.top.1#
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a
mail to [email protected].
